4-(3-chloro-2-methylanilino)-4-oxobut-2-enoate

C11H9ClNO3- — CID 4622358

IUPAC4-(3-chloro-2-methylanilino)-4-oxobut-2-enoate
SMILESCc1c(Cl)cccc1NC(=O)C=CC(=O)[O-]
InChIInChI=1S/C11H10ClNO3/c1-7-8(12)3-2-4-9(7)13-10(14)5-6-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)/p-1
InChIKeyGGPZGIFCMBKQJS-UHFFFAOYSA-M
MW238.65 g/mol
LogP0.89
Rot. Bonds3

About 4-(3-chloro-2-methylanilino)-4-oxobut-2-enoate

4-(3-chloro-2-methylanilino)-4-oxobut-2-enoate (PubChem CID 4622358) has the molecular formula C11H9ClNO3- and a molecular weight of 238.65 g/mol. Its IUPAC name is 4-(3-chloro-2-methylanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-(3-chloro-2-methylanilino)-4-oxobut-2-enoate
PubChem CID4622358
Molecular FormulaC11H9ClNO3-
Molecular Weight238.65 g/mol
Exact Mass238.03
IUPAC Name4-(3-chloro-2-methylanilino)-4-oxobut-2-enoate
SMILESCc1c(Cl)cccc1NC(=O)C=CC(=O)[O-]
InChIInChI=1S/C11H10ClNO3/c1-7-8(12)3-2-4-9(7)13-10(14)5-6-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)/p-1
InChIKeyGGPZGIFCMBKQJS-UHFFFAOYSA-M
XLogP0.89
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.65
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid
CID 2143440
(E)-N-(3-chloro-2-methylphenyl)-3-(3-methylphenyl)prop-2-enamide
CID 9414069
4-[[5-(3-carboxylatoprop-2-enoylamino)naphthalen-1-yl]amino]-4-oxobut-2-enoate
CID 4092400
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
(E)-N-(3-chloro-2-methylphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 8780485
(E)-N-(3-chloro-2-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 792205
(E)-N-(3-chloro-2-methylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 896718
(E)-3-(3-bromophenyl)-N-(3-chloro-2-methylphenyl)prop-2-enamide
CID 2671445
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
N,N'-bis(3-chloro-2-methylphenyl)decanediamide
CID 17080098
ethyl (E)-4-(2,3-dichloroanilino)-4-oxobut-2-enoate
CID 6239951

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylanilino)-4-oxobut-2-enoate?
The IUPAC name of 4-(3-chloro-2-methylanilino)-4-oxobut-2-enoate (CID 4622358) is 4-(3-chloro-2-methylanilino)-4-oxobut-2-enoate.
What is the SMILES notation for 4-(3-chloro-2-methylanilino)-4-oxobut-2-enoate?
The canonical SMILES for 4-(3-chloro-2-methylanilino)-4-oxobut-2-enoate is Cc1c(Cl)cccc1NC(=O)C=CC(=O)[O-].
What is the InChIKey of 4-(3-chloro-2-methylanilino)-4-oxobut-2-enoate?
The InChIKey is GGPZGIFCMBKQJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10ClNO3/c1-7-8(12)3-2-4-9(7)13-10(14)5-6-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)/p-1.
What are the key properties of 4-(3-chloro-2-methylanilino)-4-oxobut-2-enoate?
4-(3-chloro-2-methylanilino)-4-oxobut-2-enoate has a molecular weight of 238.65 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 4622358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).